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  -OEChem-04282423452D

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    2.9777    5.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    4.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2033    4.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909    4.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    7.5690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 41  1  1  6  0  0  0
  1131  1  0  0  0  0
 50  2  1  6  0  0  0
 58  2  1  1  0  0  0
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  4 58  1  0  0  0  0
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 93 30  1  6  0  0  0
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 95 31  1  1  0  0  0
 31203  1  0  0  0  0
 32 33  1  0  0  0  0
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 32 47  1  6  0  0  0
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 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 46  1  0  0  0  0
 35 49  1  6  0  0  0
 36 39  1  0  0  0  0
 36 41  1  0  0  0  0
 36 97  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 98  1  1  0  0  0
 38 43  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39 45  1  0  0  0  0
 39 51  1  0  0  0  0
 39101  1  1  0  0  0
 40 41  1  0  0  0  0
 40102  1  0  0  0  0
 40103  1  0  0  0  0
 41104  1  0  0  0  0
 42 45  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 43107  1  0  0  0  0
 43108  1  0  0  0  0
 44 50  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46 52  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 47115  1  0  0  0  0
 48116  1  0  0  0  0
 48117  1  0  0  0  0
 48118  1  0  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50 52  1  0  0  0  0
 50122  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 52123  1  0  0  0  0
 52124  1  0  0  0  0
 53125  1  0  0  0  0
 53126  1  0  0  0  0
 53127  1  0  0  0  0
 54128  1  0  0  0  0
 54129  1  0  0  0  0
 54130  1  0  0  0  0
 55 57  1  0  0  0  0
 55132  1  0  0  0  0
 55133  1  0  0  0  0
 56134  1  0  0  0  0
 56135  1  0  0  0  0
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 57137  1  0  0  0  0
 57138  1  0  0  0  0
 58 60  1  0  0  0  0
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 59 61  1  0  0  0  0
 59140  1  0  0  0  0
 60 63  1  0  0  0  0
 60141  1  0  0  0  0
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 61142  1  0  0  0  0
 62 69  2  0  0  0  0
 62143  1  0  0  0  0
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 63144  1  0  0  0  0
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 65 70  1  1  0  0  0
 65146  1  0  0  0  0
 66 68  1  0  0  0  0
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 66147  1  0  0  0  0
 67148  1  0  0  0  0
 68149  1  0  0  0  0
 69 73  1  0  0  0  0
 69 74  1  0  0  0  0
 70151  1  0  0  0  0
 70152  1  0  0  0  0
 71153  1  0  0  0  0
 71154  1  0  0  0  0
 72 75  1  0  0  0  0
 72155  1  0  0  0  0
 73158  1  0  0  0  0
 73159  1  0  0  0  0
 73160  1  0  0  0  0
 74161  1  0  0  0  0
 74162  1  0  0  0  0
 74163  1  0  0  0  0
 75 76  1  0  0  0  0
 75166  1  0  0  0  0
 76 78  1  0  0  0  0
 76168  1  0  0  0  0
 77 78  1  0  0  0  0
 77 80  1  6  0  0  0
 77169  1  0  0  0  0
 78170  1  0  0  0  0
 79 81  1  0  0  0  0
 79171  1  0  0  0  0
 80172  1  0  0  0  0
 80173  1  0  0  0  0
 81 83  1  0  0  0  0
 81174  1  0  0  0  0
 82 86  1  0  0  0  0
 82175  1  0  0  0  0
 83 85  1  0  0  0  0
 83178  1  0  0  0  0
 84 85  1  0  0  0  0
 84 88  1  6  0  0  0
 84179  1  0  0  0  0
 85180  1  0  0  0  0
 86 87  1  0  0  0  0
 86181  1  0  0  0  0
 87 90  1  0  0  0  0
 87184  1  0  0  0  0
 88185  1  0  0  0  0
 88186  1  0  0  0  0
 89 90  1  0  0  0  0
 89187  1  0  0  0  0
 89188  1  0  0  0  0
 90189  1  0  0  0  0
 91 92  1  0  0  0  0
 91195  1  0  0  0  0
 92 93  1  0  0  0  0
 92196  1  0  0  0  0
 93 95  1  0  0  0  0
 93197  1  0  0  0  0
 94 95  1  0  0  0  0
 94198  1  0  0  0  0
 94199  1  0  0  0  0
 95200  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101704409

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
31

> <PUBCHEM_CACTVS_HBOND_DONOR>
19

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNEiQAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[(2<I>S</I>)-2-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-en-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(1S)-1-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,61-,62+,63+,64-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UIFSQNKEIFIEJO-SQQCDOLMSA-N

> <PUBCHEM_XLOGP3_AA>
-3.3

> <PUBCHEM_EXACT_MASS>
1372.6874566

> <PUBCHEM_MOLECULAR_FORMULA>
C64H108O31

> <PUBCHEM_MOLECULAR_WEIGHT>
1373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(CO1)O)O)O)O)O)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
495

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1372.6874566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
95

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
38

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
41  1  6
67  10  6
68  11  5
79  12  6
75  15  5
82  15  5
76  16  6
78  18  5
50  2  6
58  2  5
81  21  5
83  22  6
85  23  5
86  24  6
87  25  5
91  26  6
90  27  6
92  29  5
51  3  6
59  3  6
93  30  6
95  31  5
32  47  6
33  48  5
34  96  5
35  49  6
36  97  6
37  98  5
39  101  5
60  6  6
72  6  6
65  70  5
66  71  6
61  7  5
77  80  6
63  8  5
84  88  6
64  9  6

$$$$
